#!/bin/bash

export kp=32

cp ../scf/GaAs.32.a2Fsave .
cp ../scf/info-q .

mkdir results

# Loop over fermi energies
for ind in 1 2 3 4
do

dop=`head -$ind dop_vs_ef | tail -1 | awk '{print $1}'`
ef=`head -$ind dop_vs_ef | tail -1 | awk '{print $2}'`

cat > input << EOF
&input
  fil_a2F     = 'GaAs.$kp.a2Fsave'
  fil_info    = 'info-q'
  T           = 300         ! in K
  alat        = 10.6867     ! in au
  vol         = 305.1201    ! in au^3
  efermi      = $ef         ! in eV
  phband_i    = 10          ! initial band index
  phband_f    = 14          ! final band index
  lsoc        = .false.     ! Non-collinear?
  nthreads    = 48          ! number of threads for OpenMP parallelization
  cut         = 10.0        ! Grid reduction parameter
  cbm_i       = 10          ! index of the first conduction band (to be shifted) 
  shift       = 0.8839      ! in eV
  lscissors   = .true.      ! shift conduction bands up to fix band-gap
  invtau      = 0.05        ! scattering rate in eV 
&end
EOF

../../src/fermi_int_1.x < input 

mv Def_1.out results/Def.$dop.out
mv sig_1.out results/sig.$dop.out
mv Se_1.out  results/Se.$dop.out
mv report_1  results/report.$dop

done

